ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate

C24H19FN4O4 — CID 2767887

IUPACethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H19FN4O4/c1-2-33-24(32)19-15-26-29(18-7-4-3-5-8-18)23(19)28-14-6-9-20(28)21(30)22(31)27-17-12-10-16(25)11-13-17/h3-15H,2H2,1H3,(H,27,31)
InChIKeyLMYWSFQYDOFSBA-UHFFFAOYSA-N
MW446.44 g/mol
LogP3.80
Rot. Bonds7

About ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate

ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (PubChem CID 2767887) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
PubChem CID2767887
Molecular FormulaC24H19FN4O4
Molecular Weight446.44 g/mol
Exact Mass446.14
IUPAC Nameethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H19FN4O4/c1-2-33-24(32)19-15-26-29(18-7-4-3-5-8-18)23(19)28-14-6-9-20(28)21(30)22(31)27-17-12-10-16(25)11-13-17/h3-15H,2H2,1H3,(H,27,31)
InChIKeyLMYWSFQYDOFSBA-UHFFFAOYSA-N
XLogP3.80
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (CID 2767887) is ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is LMYWSFQYDOFSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c1-2-33-24(32)19-15-26-29(18-7-4-3-5-8-18)23(19)28-14-6-9-20(28)21(30)22(31)27-17-12-10-16(25)11-13-17/h3-15H,2H2,1H3,(H,27,31).
What are the key properties of ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 446.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(4-fluoroanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2767887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).